1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

C29H30F3N9O6 — CID 44529694

About 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44529694) has the molecular formula C29H30F3N9O6 and a molecular weight of 657.61 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 44529694
• Molecular Formula: C29H30F3N9O6
• Molecular Weight: 657.61 g/mol
• Exact Mass: 657.23
• IUPAC Name: 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
• SMILES: CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(OC)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N9O4.C2HF3O2/c1-3-36-24-20(39-12-6-11-28)15-30-21(22(24)33-26(36)23-25(29)35-40-34-23)16-7-4-8-17(13-16)31-27(37)32-18-9-5-10-19(14-18)38-2;3-2(4,5)1(6)7/h4-5,7-10,13-15H,3,6,11-12,28H2,1-2H3,(H2,29,35)(H2,31,32,37);(H,6,7)
• InChIKey: RJWUOVSHMFMVOJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 218.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 44529694) is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(OC)c4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is RJWUOVSHMFMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O4.C2HF3O2/c1-3-36-24-20(39-12-6-11-28)15-30-21(22(24)33-26(36)23-25(29)35-40-34-23)16-7-4-8-17(13-16)31-27(37)32-18-9-5-10-19(14-18)38-2;3-2(4,5)1(6)7/h4-5,7-10,13-15H,3,6,11-12,28H2,1-2H3,(H2,29,35)(H2,31,32,37);(H,6,7).

What are the key properties of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 657.61 g/mol, XLogP of 4.76, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).